Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 63 18 3209 2021 300 Max 87 64 19 3214 2033 303 Sum 3115 2299 649 115603 72929 10849 bravais-lattice index = 14 lattice parameter (alat) = 11.1736 a.u. unit-cell volume = 986.4317 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 364.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.173623 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 115603 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 72929 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 520, 104) NL pseudopotentials 0.79 Mb ( 260, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3213) G-vector shells 0.01 Mb ( 689) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.30 Mb ( 520, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.63 Mb ( 200, 2, 104) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 85.95555, renormalised to 86.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 77.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 15.9 secs total energy = -733.93641862 Ry Harris-Foulkes estimate = -734.66329794 Ry estimated scf accuracy < 1.02237205 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 5.8 total cpu time spent up to now is 26.5 secs total energy = -733.87104013 Ry Harris-Foulkes estimate = -734.90632449 Ry estimated scf accuracy < 2.47171257 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 2.0 total cpu time spent up to now is 33.9 secs total energy = -734.38744466 Ry Harris-Foulkes estimate = -734.45274549 Ry estimated scf accuracy < 0.16050984 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 2.5 total cpu time spent up to now is 40.9 secs total energy = -734.41409172 Ry Harris-Foulkes estimate = -734.41527700 Ry estimated scf accuracy < 0.00544820 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.34E-06, avg # of iterations = 8.7 total cpu time spent up to now is 53.4 secs total energy = -734.41510329 Ry Harris-Foulkes estimate = -734.41513267 Ry estimated scf accuracy < 0.00010267 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.5 total cpu time spent up to now is 60.9 secs total energy = -734.41512819 Ry Harris-Foulkes estimate = -734.41512758 Ry estimated scf accuracy < 0.00000165 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 3.1 total cpu time spent up to now is 70.1 secs total energy = -734.41512893 Ry Harris-Foulkes estimate = -734.41512895 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 2.1 total cpu time spent up to now is 77.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -73.2283 -73.2283 -44.2892 -44.2892 -43.8151 -43.8151 -39.9132 -39.9132 -39.9132 -39.9132 -23.4646 -23.4646 -23.4362 -23.4362 -17.5881 -17.5881 -17.3709 -17.3709 -17.3227 -17.3227 -17.3227 -17.3227 -17.2339 -17.2339 -17.2339 -17.2339 -16.1671 -16.1671 -16.0080 -16.0080 -16.0080 -16.0080 -7.2221 -7.2221 -7.1115 -7.1115 -6.9650 -6.9650 -6.9650 -6.9650 -6.8469 -6.8469 -6.8469 -6.8469 -0.8196 -0.8196 -0.6494 -0.6494 -0.6494 -0.6494 0.1357 0.1357 0.1357 0.1357 0.1800 0.1800 0.4599 0.4599 0.5184 0.5184 0.5184 0.5184 1.7574 1.7574 1.7574 1.7574 1.7865 1.7865 1.8583 1.8583 1.9282 1.9282 1.9282 1.9282 2.2710 2.2710 2.3027 2.3027 2.3027 2.3027 4.8689 4.8689 4.8689 4.8689 5.1022 5.1022 7.5746 7.5746 7.5746 7.5746 9.4444 9.4444 12.4468 12.4468 12.4468 12.4468 12.8384 12.8384 12.8757 12.8757 12.8757 12.8757 14.6952 14.6954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 9150 PWs) bands (ev): -73.2283 -73.2283 -44.2892 -44.2892 -43.8151 -43.8151 -39.9132 -39.9132 -39.9132 -39.9132 -23.4612 -23.4612 -23.4382 -23.4382 -17.6134 -17.6134 -17.3941 -17.3941 -17.3711 -17.3711 -17.3051 -17.3051 -17.1911 -17.1911 -17.1799 -17.1799 -16.1773 -16.1773 -16.0213 -16.0213 -16.0144 -16.0144 -7.1990 -7.1990 -7.1102 -7.1102 -6.9466 -6.9466 -6.9329 -6.9329 -6.8509 -6.8509 -6.8392 -6.8392 -0.7011 -0.7011 -0.6871 -0.6871 -0.6861 -0.6861 0.1156 0.1156 0.1737 0.1737 0.2123 0.2123 0.4088 0.4088 0.5831 0.5831 0.6172 0.6172 1.6525 1.6525 1.6570 1.6570 1.6748 1.6748 1.8089 1.8089 1.8635 1.8635 1.9003 1.9003 2.1952 2.1952 2.2211 2.2211 2.2515 2.2515 4.8953 4.8953 4.9121 4.9121 5.1372 5.1372 7.5427 7.5427 7.5455 7.5455 9.8888 9.8888 12.6725 12.6725 12.6733 12.6733 12.8468 12.8468 13.1137 13.1137 13.1351 13.1351 14.6174 14.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 9159 PWs) bands (ev): -73.2283 -73.2283 -44.2892 -44.2892 -43.8151 -43.8151 -39.9132 -39.9132 -39.9132 -39.9132 -23.4530 -23.4530 -23.4442 -23.4442 -17.6465 -17.6465 -17.4298 -17.4298 -17.4156 -17.4156 -17.2633 -17.2633 -17.1439 -17.1439 -17.1263 -17.1263 -16.1951 -16.1951 -16.0425 -16.0425 -16.0251 -16.0251 -7.1526 -7.1526 -7.1188 -7.1188 -6.9058 -6.9058 -6.8696 -6.8696 -6.8686 -6.8686 -6.8351 -6.8351 -0.7410 -0.7410 -0.7389 -0.7389 -0.4645 -0.4645 0.1112 0.1112 0.2359 0.2359 0.2538 0.2538 0.2994 0.2994 0.7455 0.7455 0.7806 0.7806 1.2573 1.2573 1.4594 1.4594 1.4632 1.4632 1.8511 1.8511 1.8852 1.8852 1.9035 1.9035 2.0360 2.0360 2.0606 2.0606 2.1483 2.1483 4.9309 4.9309 4.9750 4.9750 5.1882 5.1882 7.4952 7.4952 7.5028 7.5028 10.9784 10.9784 12.2293 12.2293 13.2344 13.2345 13.2374 13.2374 13.5734 13.5735 13.5866 13.5866 14.4410 14.4458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 9150 PWs) bands (ev): -73.2283 -73.2283 -44.2892 -44.2892 -43.8151 -43.8151 -39.9132 -39.9132 -39.9132 -39.9132 -23.4612 -23.4612 -23.4382 -23.4382 -17.6134 -17.6134 -17.3941 -17.3941 -17.3711 -17.3711 -17.3051 -17.3051 -17.1911 -17.1911 -17.1799 -17.1799 -16.1773 -16.1773 -16.0213 -16.0213 -16.0144 -16.0144 -7.1990 -7.1990 -7.1102 -7.1102 -6.9466 -6.9466 -6.9329 -6.9329 -6.8509 -6.8509 -6.8392 -6.8392 -0.7011 -0.7011 -0.6871 -0.6871 -0.6861 -0.6861 0.1156 0.1156 0.1737 0.1737 0.2123 0.2123 0.4088 0.4088 0.5831 0.5831 0.6172 0.6172 1.6525 1.6525 1.6570 1.6570 1.6748 1.6748 1.8089 1.8089 1.8635 1.8635 1.9003 1.9003 2.1952 2.1952 2.2211 2.2211 2.2515 2.2515 4.8953 4.8953 4.9121 4.9121 5.1372 5.1372 7.5427 7.5427 7.5455 7.5455 9.8888 9.8888 12.6725 12.6725 12.6733 12.6733 12.8468 12.8468 13.1137 13.1137 13.1351 13.1351 14.6174 14.6178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 9145 PWs) bands (ev): -73.2283 -73.2283 -44.2892 -44.2892 -43.8151 -43.8151 -39.9132 -39.9132 -39.9132 -39.9132 -23.4604 -23.4604 -23.4386 -23.4386 -17.6053 -17.6053 -17.3873 -17.3873 -17.3540 -17.3540 -17.3259 -17.3259 -17.2324 -17.2324 -17.1568 -17.1568 -16.1763 -16.1763 -16.0250 -16.0250 -16.0080 -16.0080 -7.1930 -7.1930 -7.1085 -7.1085 -6.9452 -6.9452 -6.9191 -6.9191 -6.8482 -6.8482 -6.8383 -6.8383 -0.8391 -0.8391 -0.6509 -0.6509 -0.5899 -0.5899 0.0612 0.0612 0.2072 0.2072 0.2438 0.2438 0.5132 0.5132 0.5593 0.5593 0.5938 0.5938 1.6408 1.6408 1.6743 1.6743 1.6893 1.6893 1.7156 1.7156 1.8331 1.8331 1.8718 1.8718 2.1422 2.1422 2.1660 2.1660 2.2889 2.2889 4.8827 4.8827 4.9442 4.9442 5.1554 5.1554 7.4618 7.4618 7.5787 7.5787 10.0379 10.0379 12.7047 12.7047 12.7345 12.7345 12.9498 12.9498 13.2043 13.2043 13.2251 13.2251 14.3223 14.3223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 9121 PWs) bands (ev): -73.2283 -73.2283 -44.2891 -44.2891 -43.8150 -43.8150 -39.9132 -39.9132 -39.9131 -39.9131 -23.4547 -23.4547 -23.4423 -23.4423 -17.6110 -17.6110 -17.4156 -17.4156 -17.3835 -17.3835 -17.2987 -17.2987 -17.1869 -17.1869 -17.1631 -17.1631 -16.1813 -16.1813 -16.0310 -16.0310 -16.0160 -16.0160 -7.1584 -7.1584 -7.1103 -7.1103 -6.9152 -6.9152 -6.8687 -6.8687 -6.8561 -6.8561 -6.8312 -6.8312 -0.9084 -0.9084 -0.6885 -0.6885 -0.4243 -0.4243 0.0369 0.0369 0.2680 0.2680 0.3183 0.3183 0.4279 0.4279 0.6545 0.6545 0.7609 0.7609 1.3430 1.3430 1.4899 1.4899 1.6318 1.6318 1.7404 1.7404 1.7845 1.7845 1.8315 1.8315 1.9943 1.9943 2.0252 2.0252 2.2273 2.2273 4.9168 4.9168 4.9985 4.9985 5.2047 5.2047 7.3728 7.3728 7.5508 7.5508 10.9043 10.9043 12.7703 12.7703 13.0859 13.0859 13.0886 13.0886 13.4198 13.4198 13.6607 13.6607 14.1327 14.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 9122 PWs) bands (ev): -73.2283 -73.2283 -44.2891 -44.2891 -43.8150 -43.8150 -39.9132 -39.9132 -39.9131 -39.9131 -23.4490 -23.4490 -23.4472 -23.4472 -17.6246 -17.6246 -17.4247 -17.4247 -17.3971 -17.3971 -17.2810 -17.2810 -17.1879 -17.1879 -17.1339 -17.1339 -16.1873 -16.1873 -16.0369 -16.0369 -16.0205 -16.0205 -7.1317 -7.1317 -7.1241 -7.1241 -6.8842 -6.8842 -6.8762 -6.8762 -6.8458 -6.8458 -6.8348 -6.8348 -0.8773 -0.8773 -0.7398 -0.7398 -0.3659 -0.3659 0.1513 0.1513 0.2112 0.2112 0.3183 0.3183 0.3513 0.3513 0.7351 0.7351 0.7987 0.7987 1.3032 1.3032 1.4572 1.4572 1.4779 1.4779 1.7057 1.7057 1.7574 1.7574 1.8592 1.8592 1.9753 1.9753 2.0524 2.0524 2.1070 2.1070 4.9551 4.9551 4.9992 4.9992 5.2144 5.2144 7.3966 7.3966 7.5012 7.5012 11.6746 11.6746 12.1351 12.1351 13.2464 13.2464 13.3515 13.3515 13.6323 13.6323 13.6670 13.6670 14.2040 14.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 9145 PWs) bands (ev): -73.2283 -73.2283 -44.2892 -44.2892 -43.8151 -43.8151 -39.9132 -39.9132 -39.9132 -39.9132 -23.4565 -23.4565 -23.4412 -23.4412 -17.6258 -17.6258 -17.4234 -17.4234 -17.3482 -17.3482 -17.3300 -17.3300 -17.1848 -17.1848 -17.1340 -17.1340 -16.1855 -16.1855 -16.0351 -16.0351 -16.0150 -16.0150 -7.1697 -7.1697 -7.1109 -7.1109 -6.9217 -6.9217 -6.8917 -6.8917 -6.8557 -6.8557 -6.8335 -6.8335 -0.7786 -0.7786 -0.7388 -0.7388 -0.5108 -0.5108 0.0966 0.0966 0.2200 0.2200 0.2651 0.2651 0.4204 0.4204 0.5849 0.5849 0.7546 0.7546 1.3896 1.3896 1.6166 1.6166 1.6399 1.6399 1.7334 1.7334 1.7582 1.7582 1.8897 1.8897 2.0742 2.0742 2.1222 2.1222 2.1935 2.1935 4.9303 4.9303 4.9576 4.9576 5.1782 5.1782 7.4944 7.4944 7.4989 7.4989 10.5495 10.5495 12.9160 12.9160 12.9558 12.9558 13.0450 13.0450 13.1009 13.1009 13.5143 13.5143 14.4197 14.4197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 9159 PWs) bands (ev): -73.2283 -73.2283 -44.2892 -44.2892 -43.8151 -43.8151 -39.9132 -39.9132 -39.9132 -39.9132 -23.4530 -23.4530 -23.4442 -23.4442 -17.6465 -17.6465 -17.4298 -17.4298 -17.4156 -17.4156 -17.2633 -17.2633 -17.1439 -17.1439 -17.1263 -17.1263 -16.1951 -16.1951 -16.0425 -16.0425 -16.0251 -16.0251 -7.1526 -7.1526 -7.1188 -7.1188 -6.9058 -6.9058 -6.8696 -6.8696 -6.8686 -6.8686 -6.8351 -6.8351 -0.7410 -0.7410 -0.7389 -0.7389 -0.4645 -0.4645 0.1112 0.1112 0.2359 0.2359 0.2538 0.2538 0.2994 0.2994 0.7455 0.7455 0.7806 0.7806 1.2573 1.2573 1.4594 1.4594 1.4632 1.4632 1.8511 1.8511 1.8852 1.8852 1.9035 1.9035 2.0360 2.0360 2.0606 2.0606 2.1483 2.1483 4.9309 4.9309 4.9750 4.9750 5.1882 5.1882 7.4952 7.4952 7.5028 7.5028 10.9784 10.9784 12.2293 12.2293 13.2344 13.2344 13.2374 13.2374 13.5734 13.5735 13.5866 13.5866 14.4454 14.4458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 9121 PWs) bands (ev): -73.2283 -73.2283 -44.2891 -44.2891 -43.8150 -43.8150 -39.9132 -39.9132 -39.9131 -39.9131 -23.4547 -23.4547 -23.4423 -23.4423 -17.6110 -17.6110 -17.4156 -17.4156 -17.3835 -17.3835 -17.2987 -17.2987 -17.1869 -17.1869 -17.1631 -17.1631 -16.1813 -16.1813 -16.0310 -16.0310 -16.0160 -16.0160 -7.1584 -7.1584 -7.1103 -7.1103 -6.9152 -6.9152 -6.8687 -6.8687 -6.8561 -6.8561 -6.8312 -6.8312 -0.9084 -0.9084 -0.6885 -0.6885 -0.4243 -0.4243 0.0369 0.0369 0.2680 0.2680 0.3183 0.3183 0.4279 0.4279 0.6545 0.6545 0.7609 0.7609 1.3430 1.3430 1.4899 1.4899 1.6318 1.6318 1.7404 1.7404 1.7845 1.7845 1.8315 1.8315 1.9943 1.9943 2.0252 2.0252 2.2273 2.2273 4.9168 4.9168 4.9985 4.9985 5.2047 5.2047 7.3728 7.3728 7.5508 7.5508 10.9043 10.9043 12.7703 12.7703 13.0859 13.0859 13.0886 13.0886 13.4198 13.4198 13.6607 13.6607 14.1328 14.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 9100 PWs) bands (ev): -73.2283 -73.2283 -44.2891 -44.2891 -43.8150 -43.8150 -39.9131 -39.9131 -39.9131 -39.9131 -23.4535 -23.4535 -23.4424 -23.4424 -17.5450 -17.5450 -17.3866 -17.3866 -17.3632 -17.3632 -17.3311 -17.3311 -17.2461 -17.2461 -17.2298 -17.2298 -16.1657 -16.1657 -16.0172 -16.0172 -16.0078 -16.0078 -7.1492 -7.1492 -7.1041 -7.1041 -6.9133 -6.9133 -6.8495 -6.8495 -6.8385 -6.8385 -6.8244 -6.8244 -1.0771 -1.0771 -0.6534 -0.6534 -0.3156 -0.3156 -0.0804 -0.0804 0.3580 0.3580 0.4015 0.4015 0.5862 0.5862 0.6186 0.6186 0.7896 0.7896 1.2677 1.2677 1.5433 1.5433 1.5733 1.5733 1.6175 1.6175 1.7777 1.7777 1.8131 1.8131 1.8582 1.8582 1.8841 1.8841 2.2802 2.2802 4.8886 4.8886 5.0566 5.0566 5.2506 5.2506 7.1973 7.1973 7.5848 7.5848 11.4138 11.4138 12.8041 12.8041 13.1524 13.1524 13.1526 13.1526 13.5481 13.5481 14.0704 14.0704 14.0824 14.0824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 9136 PWs) bands (ev): -73.2283 -73.2283 -44.2891 -44.2891 -43.8150 -43.8150 -39.9132 -39.9132 -39.9132 -39.9132 -23.4506 -23.4506 -23.4449 -23.4449 -17.5635 -17.5635 -17.3869 -17.3869 -17.3436 -17.3436 -17.3315 -17.3315 -17.2863 -17.2863 -17.1845 -17.1845 -16.1692 -16.1692 -16.0184 -16.0184 -16.0130 -16.0130 -7.1345 -7.1345 -7.1103 -7.1103 -6.8964 -6.8964 -6.8577 -6.8577 -6.8284 -6.8284 -6.8251 -6.8251 -1.0570 -1.0570 -0.6890 -0.6890 -0.2830 -0.2830 -0.0268 -0.0268 0.3083 0.3083 0.3939 0.3939 0.5543 0.5543 0.6864 0.6864 0.7880 0.7880 1.3235 1.3235 1.5281 1.5281 1.5576 1.5576 1.5779 1.5779 1.6506 1.6506 1.8104 1.8104 1.8460 1.8460 1.9020 1.9020 2.2224 2.2224 4.9219 4.9219 5.0540 5.0540 5.2528 5.2528 7.2144 7.2144 7.5538 7.5538 12.1042 12.1042 12.5418 12.5418 12.8921 12.8921 13.3327 13.3327 13.3846 13.3846 14.1807 14.1809 14.2756 14.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 9122 PWs) bands (ev): -73.2283 -73.2283 -44.2891 -44.2891 -43.8150 -43.8150 -39.9132 -39.9132 -39.9131 -39.9131 -23.4490 -23.4490 -23.4472 -23.4472 -17.6246 -17.6246 -17.4247 -17.4247 -17.3971 -17.3971 -17.2810 -17.2810 -17.1879 -17.1879 -17.1339 -17.1339 -16.1873 -16.1873 -16.0369 -16.0369 -16.0205 -16.0205 -7.1317 -7.1317 -7.1241 -7.1241 -6.8842 -6.8842 -6.8762 -6.8762 -6.8458 -6.8458 -6.8348 -6.8348 -0.8773 -0.8773 -0.7398 -0.7398 -0.3659 -0.3659 0.1513 0.1513 0.2112 0.2112 0.3183 0.3183 0.3513 0.3513 0.7351 0.7351 0.7987 0.7987 1.3032 1.3032 1.4572 1.4572 1.4779 1.4779 1.7057 1.7057 1.7574 1.7574 1.8592 1.8592 1.9753 1.9753 2.0524 2.0524 2.1070 2.1070 4.9551 4.9551 4.9992 4.9992 5.2144 5.2144 7.3966 7.3966 7.5012 7.5012 11.6746 11.6746 12.1351 12.1351 13.2464 13.2464 13.3515 13.3515 13.6323 13.6323 13.6670 13.6670 14.2041 14.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 9121 PWs) bands (ev): -73.2283 -73.2283 -44.2891 -44.2891 -43.8150 -43.8150 -39.9132 -39.9132 -39.9131 -39.9131 -23.4547 -23.4547 -23.4423 -23.4423 -17.6110 -17.6110 -17.4156 -17.4156 -17.3835 -17.3835 -17.2987 -17.2987 -17.1869 -17.1869 -17.1631 -17.1631 -16.1813 -16.1813 -16.0310 -16.0310 -16.0160 -16.0160 -7.1584 -7.1584 -7.1103 -7.1103 -6.9152 -6.9152 -6.8687 -6.8687 -6.8561 -6.8561 -6.8312 -6.8312 -0.9084 -0.9084 -0.6885 -0.6885 -0.4243 -0.4243 0.0369 0.0369 0.2680 0.2680 0.3183 0.3183 0.4279 0.4279 0.6545 0.6545 0.7609 0.7609 1.3430 1.3430 1.4899 1.4899 1.6318 1.6318 1.7404 1.7404 1.7845 1.7845 1.8315 1.8315 1.9943 1.9943 2.0252 2.0252 2.2273 2.2273 4.9168 4.9168 4.9985 4.9985 5.2047 5.2047 7.3728 7.3728 7.5508 7.5508 10.9043 10.9043 12.7703 12.7703 13.0859 13.0859 13.0886 13.0886 13.4198 13.4198 13.6607 13.6607 14.1327 14.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 9145 PWs) bands (ev): -73.2283 -73.2283 -44.2892 -44.2892 -43.8151 -43.8151 -39.9132 -39.9132 -39.9132 -39.9132 -23.4565 -23.4565 -23.4412 -23.4412 -17.6258 -17.6258 -17.4234 -17.4234 -17.3482 -17.3482 -17.3300 -17.3300 -17.1848 -17.1848 -17.1340 -17.1340 -16.1855 -16.1855 -16.0351 -16.0351 -16.0150 -16.0150 -7.1697 -7.1697 -7.1109 -7.1109 -6.9217 -6.9217 -6.8917 -6.8917 -6.8557 -6.8557 -6.8335 -6.8335 -0.7786 -0.7786 -0.7388 -0.7388 -0.5108 -0.5108 0.0966 0.0966 0.2200 0.2200 0.2651 0.2651 0.4204 0.4204 0.5849 0.5849 0.7546 0.7546 1.3896 1.3896 1.6166 1.6166 1.6399 1.6399 1.7334 1.7334 1.7582 1.7582 1.8897 1.8897 2.0742 2.0742 2.1222 2.1222 2.1935 2.1935 4.9303 4.9303 4.9576 4.9576 5.1782 5.1782 7.4944 7.4944 7.4989 7.4989 10.5495 10.5495 12.9160 12.9160 12.9558 12.9559 13.0450 13.0450 13.1009 13.1009 13.5143 13.5143 14.4198 14.4199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 9122 PWs) bands (ev): -73.2283 -73.2283 -44.2891 -44.2891 -43.8150 -43.8150 -39.9132 -39.9132 -39.9131 -39.9131 -23.4502 -23.4502 -23.4456 -23.4456 -17.5918 -17.5918 -17.4011 -17.4011 -17.3494 -17.3494 -17.3328 -17.3328 -17.2500 -17.2500 -17.1533 -17.1533 -16.1765 -16.1765 -16.0276 -16.0276 -16.0133 -16.0133 -7.1338 -7.1338 -7.1148 -7.1148 -6.8910 -6.8910 -6.8651 -6.8651 -6.8371 -6.8371 -6.8278 -6.8278 -0.9889 -0.9889 -0.7175 -0.7175 -0.3118 -0.3118 0.0508 0.0508 0.2168 0.2168 0.3823 0.3823 0.5366 0.5366 0.6629 0.6629 0.7839 0.7839 1.3669 1.3669 1.5096 1.5096 1.5265 1.5265 1.6516 1.6516 1.6903 1.6903 1.7447 1.7447 1.8650 1.8650 2.0274 2.0274 2.1629 2.1629 4.9495 4.9495 5.0225 5.0225 5.2371 5.2371 7.2888 7.2888 7.5283 7.5283 11.8003 11.8003 12.8266 12.8266 12.8732 12.8732 13.1566 13.1566 13.4566 13.4567 13.8938 13.8938 14.2082 14.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 9122 PWs) bands (ev): -73.2283 -73.2283 -44.2891 -44.2891 -43.8150 -43.8150 -39.9132 -39.9132 -39.9131 -39.9131 -23.4490 -23.4490 -23.4472 -23.4472 -17.6246 -17.6246 -17.4247 -17.4247 -17.3971 -17.3971 -17.2810 -17.2810 -17.1879 -17.1879 -17.1339 -17.1339 -16.1873 -16.1873 -16.0369 -16.0369 -16.0205 -16.0205 -7.1317 -7.1317 -7.1241 -7.1241 -6.8842 -6.8842 -6.8762 -6.8762 -6.8458 -6.8458 -6.8348 -6.8348 -0.8773 -0.8773 -0.7398 -0.7398 -0.3659 -0.3659 0.1513 0.1513 0.2112 0.2112 0.3183 0.3183 0.3513 0.3513 0.7351 0.7351 0.7987 0.7987 1.3032 1.3032 1.4572 1.4572 1.4779 1.4779 1.7057 1.7057 1.7574 1.7574 1.8592 1.8592 1.9753 1.9753 2.0524 2.0524 2.1070 2.1070 4.9551 4.9551 4.9992 4.9992 5.2144 5.2144 7.3966 7.3966 7.5012 7.5012 11.6746 11.6746 12.1351 12.1351 13.2464 13.2464 13.3515 13.3515 13.6323 13.6323 13.6670 13.6670 14.2040 14.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 9122 PWs) bands (ev): -73.2283 -73.2283 -44.2891 -44.2891 -43.8150 -43.8150 -39.9132 -39.9132 -39.9131 -39.9131 -23.4502 -23.4502 -23.4456 -23.4456 -17.5918 -17.5918 -17.4011 -17.4011 -17.3494 -17.3494 -17.3328 -17.3328 -17.2500 -17.2500 -17.1533 -17.1533 -16.1765 -16.1765 -16.0276 -16.0276 -16.0133 -16.0133 -7.1338 -7.1338 -7.1148 -7.1148 -6.8910 -6.8910 -6.8651 -6.8651 -6.8371 -6.8371 -6.8278 -6.8278 -0.9889 -0.9889 -0.7175 -0.7175 -0.3118 -0.3118 0.0508 0.0508 0.2168 0.2168 0.3823 0.3823 0.5366 0.5366 0.6629 0.6629 0.7839 0.7839 1.3669 1.3669 1.5096 1.5096 1.5265 1.5265 1.6516 1.6516 1.6903 1.6903 1.7447 1.7447 1.8650 1.8650 2.0274 2.0274 2.1629 2.1629 4.9495 4.9495 5.0225 5.0225 5.2371 5.2371 7.2888 7.2888 7.5283 7.5283 11.8003 11.8003 12.8266 12.8266 12.8732 12.8732 13.1566 13.1566 13.4567 13.4567 13.8937 13.8938 14.2082 14.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 9136 PWs) bands (ev): -73.2283 -73.2283 -44.2891 -44.2891 -43.8150 -43.8150 -39.9132 -39.9132 -39.9132 -39.9132 -23.4506 -23.4506 -23.4449 -23.4449 -17.5635 -17.5635 -17.3869 -17.3869 -17.3436 -17.3436 -17.3315 -17.3315 -17.2863 -17.2863 -17.1845 -17.1845 -16.1692 -16.1692 -16.0184 -16.0184 -16.0130 -16.0130 -7.1345 -7.1345 -7.1103 -7.1103 -6.8964 -6.8964 -6.8577 -6.8577 -6.8284 -6.8284 -6.8251 -6.8251 -1.0570 -1.0570 -0.6890 -0.6890 -0.2830 -0.2830 -0.0268 -0.0268 0.3083 0.3083 0.3939 0.3939 0.5543 0.5543 0.6864 0.6864 0.7880 0.7880 1.3235 1.3235 1.5281 1.5281 1.5576 1.5576 1.5779 1.5779 1.6506 1.6506 1.8104 1.8104 1.8460 1.8460 1.9020 1.9020 2.2224 2.2224 4.9219 4.9219 5.0540 5.0540 5.2528 5.2528 7.2144 7.2144 7.5538 7.5538 12.1042 12.1042 12.5418 12.5418 12.8921 12.8921 13.3327 13.3327 13.3846 13.3847 14.1806 14.1810 14.2756 14.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4747 ev ! total energy = -734.41512899 Ry Harris-Foulkes estimate = -734.41512900 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -413.07834521 Ry hartree contribution = 246.93904681 Ry xc contribution = -124.88344817 Ry ewald contribution = -443.39238242 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2NaRhF6.save init_run : 2.70s CPU 2.94s WALL ( 1 calls) electrons : 70.76s CPU 71.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.23s CPU 2.37s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 61.00s CPU 61.74s WALL ( 8 calls) sum_band : 8.80s CPU 8.86s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 0.88s CPU 0.93s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 323 calls) cegterg : 59.20s CPU 59.71s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.71s WALL ( 152 calls) addusdens : 0.74s CPU 0.76s WALL ( 8 calls) Called by *egterg: h_psi : 36.25s CPU 36.56s WALL ( 830 calls) s_psi : 2.34s CPU 2.35s WALL ( 830 calls) g_psi : 0.11s CPU 0.08s WALL ( 659 calls) cdiaghg : 14.68s CPU 14.80s WALL ( 811 calls) cegterg:over : 2.52s CPU 2.57s WALL ( 659 calls) cegterg:upda : 2.32s CPU 2.38s WALL ( 659 calls) cegterg:last : 0.74s CPU 0.74s WALL ( 152 calls) cdiaghg:chol : 0.94s CPU 0.89s WALL ( 811 calls) cdiaghg:inve : 0.57s CPU 0.67s WALL ( 811 calls) cdiaghg:para : 1.14s CPU 1.21s WALL ( 1622 calls) Called by h_psi: h_psi:vloc : 31.47s CPU 31.82s WALL ( 830 calls) h_psi:vnl : 4.65s CPU 4.59s WALL ( 830 calls) add_vuspsi : 2.31s CPU 2.29s WALL ( 830 calls) General routines calbec : 3.15s CPU 3.11s WALL ( 982 calls) fft : 0.13s CPU 0.12s WALL ( 263 calls) ffts : 0.03s CPU 0.03s WALL ( 68 calls) fftw : 35.24s CPU 35.56s WALL ( 202380 calls) interpolate : 0.06s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 11.48s CPU 11.70s WALL ( 202711 calls) PWSCF : 1m18.68s CPU 1m21.85s WALL This run was terminated on: 18: 1:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=